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BXA2_CLOBO_2_424

Botulinum neurotoxin type A [Peptidase M27 family]

Composition of the binding site

Protein chains monomer
A1 (BXA2_CLOBO):162:164, 194, 223, 224, 227, 370162:164, 194, 223, 224, 227, 370
Metals (Me):Zn

Full PDB list

1e1h, 2g7k, 2g7n, 2g7p, 2g7q (redundant Pocketome entry)

Pocket contact map

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PDB.ch
   
ligand
A1 Me
F
1
6
3
F
1
9
4
H
2
2
3
E
2
2
4
H
2
2
7
D
3
7
0
[1]1e1h.c none . . . . . - Zn
[1]2g7p.a none . . . . . . Zn
[1]2g7q.a ahl13 . . . . . . Zn

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Site contact map

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PDB.ch
A1 Me
Q
1
6
2
F
1
6
3
E
1
6
4
F
1
9
4
H
2
2
3
E
2
2
4
H
2
2
7
D
3
7
0
[1]1e1h.c . . . . . . . - Zn
[1]2g7p.a . . . . . . . . Zn
[1]2g7q.a . . . . . . . . Zn

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X X X X X  clash
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Pocket-ligand steric compatibility

Ligands (x) vs pockets (y) colored by number of steric clashes

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pocketligand
≥10
9
8
7
6
5
4
3
2
1
0
1e1h.c is apo
2g7p.a is apo
2g7q.a:ahl
[1] 1e1h.c
-
- 0
[1] 2g7p.a -
-
0.1
[1] 2g7q.a - -
0
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (1 cluster)

Pockets (x) vs pockets (y) colored by ligand clash profile difference

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pocketpocket
≥1.
.9
.8
.7
.6
.5
.4
.3
.2
.1
.0
1e1h.c
2g7p.a
2g7q.a
[1] 1e1h.c
0
.01 0
[1] 2g7p.a .01
0
.01
[1] 2g7q.a 0 .01
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.4 Å)

Pockets (x) vs pockets (y) colored by RMSD of site residue backbone atoms

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pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
1e1h.c
2g7p.a
2g7q.a
[1] 1e1h.c
0
0.5 0.6
[1] 2g7p.a 0.5
0
0.3
[1] 2g7q.a 0.6 0.3
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.3 Å)

Pockets (x) vs pockets (y) colored by RMSD of all site residue atoms

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pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
1e1h.c
2g7p.a
2g7q.a
[1] 1e1h.c
0
1.0 1.0
[1] 2g7p.a 1.0
0
0.4
[1] 2g7q.a 1.0 0.4
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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